GENERAL INFO

Title: 000231413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -543.515217772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3537 0.0001 0.0004 0.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6638 -78.6259 -89.8129 0.0003 0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -543.515217772 Eh
Zero-point correction 0.275823 Eh
Thermal correction to Energy 0.289588 Eh
Thermal correction to Enthalpy 0.290532 Eh
Thermal correction to Gibbs Free Energy 0.236255 Eh
Sum of electronic and zero-point Energies -543.239394 Eh
Sum of electronic and thermal Energies -543.225630 Eh
Sum of electronic and thermal Enthalpies -543.224686 Eh
Sum of electronic and thermal Free Energies -543.278962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3537 0.0004 0.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6259 -80.7123 -89.8129 0.0000 -0.0005 0.0015

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